3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione

C9H12ClN3O4 — CID 170533491

IUPAC3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione
SMILESCCC(C)Cn1c(O)c(N=O)c(=O)n(Cl)c1=O
InChIInChI=1S/C9H12ClN3O4/c1-3-5(2)4-12-7(14)6(11-17)8(15)13(10)9(12)16/h5,14H,3-4H2,1-2H3
InChIKeyNQYGDOXCEZJLCZ-UHFFFAOYSA-N
MW261.66 g/mol
LogP1.16
Rot. Bonds4

About 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione

3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione (PubChem CID 170533491) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.66 g/mol. Its IUPAC name is 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione.

Molecular Properties

Compound Name3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione
PubChem CID170533491
Molecular FormulaC9H12ClN3O4
Molecular Weight261.66 g/mol
Exact Mass261.05
IUPAC Name3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione
SMILESCCC(C)Cn1c(O)c(N=O)c(=O)n(Cl)c1=O
InChIInChI=1S/C9H12ClN3O4/c1-3-5(2)4-12-7(14)6(11-17)8(15)13(10)9(12)16/h5,14H,3-4H2,1-2H3
InChIKeyNQYGDOXCEZJLCZ-UHFFFAOYSA-N
XLogP1.16
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,7-dichloro-1-(2-methylbutyl)purine-2,6-dione
CID 170533529
1-chloro-3-(2-methylbutyl)pyrimidine-2,4-dione
CID 170533596
4-hydroxy-6-methyl-1-(2-methylbutyl)pyridin-2-one
CID 102551192
5-fluoro-6-hydroxy-1-(2-methylbutyl)pyrimidine-2,4-dione
CID 112600425
5-iodo-1-methyl-3-[(2R)-2-methylbutyl]pyrimidine-2,4-dione
CID 99781864
N-[4-amino-1-methyl-3-[(2R)-2-methylbutyl]-2,6-dioxopyrimidin-5-yl]acetamide
CID 94065195
1,3-dichloro-4-hydroxy-5-(2-methylpropyl)imidazol-2-one
CID 54358007
3-(chloromethyl)-5-methyl-4-(2-methylbutyl)-1,2,4-triazole
CID 123786733
1,8-dimethyl-3-(2-methylbutyl)-2,6-dioxopurine-7-carboxylic acid
CID 22765193
1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione
CID 170533519
1-chloro-5-methyl-3-(2-methylbutyl)imidazolidine-2,4-dione
CID 170533493
4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784533

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione?
The IUPAC name of 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione (CID 170533491) is 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione.
What is the SMILES notation for 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione?
The canonical SMILES for 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione is CCC(C)Cn1c(O)c(N=O)c(=O)n(Cl)c1=O.
What is the InChIKey of 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione?
The InChIKey is NQYGDOXCEZJLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O4/c1-3-5(2)4-12-7(14)6(11-17)8(15)13(10)9(12)16/h5,14H,3-4H2,1-2H3.
What are the key properties of 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione?
3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione has a molecular weight of 261.66 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-hydroxy-1-(2-methylbutyl)-5-nitrosopyrimidine-2,4-dione is sourced from PubChem (CID 170533491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).